6-chloro-N-(4-fluorophenyl)pyrimidin-4-amine

• ChemBase ID: 49997
• Molecular Formular: C10H7ClFN3
• Molecular Mass: 223.6340832
• Monoisotopic Mass: 223.03125314
• SMILES: c1(ncnc(c1)Cl)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Nc1ncnc(c1)Cl
• InChI: InChI=1S/C10H7ClFN3/c11-9-5-10(14-6-13-9)15-8-3-1-7(12)2-4-8/h1-6H,(H,13,14,15)
• InChIKey: XJMKBQFYZFRBAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(4-fluorophenyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N-(4-fluorophenyl)pyrimidin-4-amine
• Synonyms: 6-Chloro-N-(4-fluorophenyl)-4-pyrimidinamine

Database IDs

• MDL Number: MFCD09756978
• PubChem SID: 162054760
• PubChem CID: 22309500

CALCULATED PROPERTIES

• Acid pKa: 15.803991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.05093
• LogD (pH = 7.4): 3.0510411
• Log P: 3.0510426
• Molar Refractivity: 57.6045 cm^3
• Polarizability: 20.92511 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false